5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-7-chloro-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;7-chloro-2-[(4-chlorophenyl)methyl]-5-[3-(4-methylpiperazin-1-yl)propyl]-3H-isoindol-1-one;7-chloro-2-[(4-chlorophenyl)methyl]-5-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-3H-isoindol-1-one;7-chloro-2-[(4-chlorophenyl)methyl]-5-pyridin-3-yl-3H-isoindol-1-one;7-chloro-2-[(4-chlorophenyl)methyl]-5-pyridin-4-yl-3H-isoindol-1-one;7-chloro-5-(4-methylpiperazin-1-yl)-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;7-chloro-5-pyridin-3-yl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;5-[4-[(dimethylamino)methyl]phenyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;5-[3-(dimethylamino)pyrrolidin-1-yl]-7-methyl-2-[(4-phenoxyphenyl)methyl]-3H-isoindol-1-one;7-methyl-2-[(4-phenoxyphenyl)methyl]-5-pyridin-3-yl-3H-isoindol-1-one;7-methyl-2-[(4-phenoxyphenyl)methyl]-5-pyridin-4-yl-3H-isoindol-1-one

C259H236Cl11F12N27O18 — CID 157336893

IUPAC5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-7-chloro-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;7-chloro-2-[(4-chlorophenyl)methyl]-5-[3-(4-methylpiperazin-1-yl)propyl]-3H-isoindol-1-one;7-chloro-2-[(4-chlorophenyl)methyl]-5-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-3H-isoindol-1-one;7-chloro-2-[(4-chlorophenyl)methyl]-5-pyridin-3-yl-3H-isoindol-1-one;7-chloro-2-[(4-chlorophenyl)methyl]-5-pyridin-4-yl-3H-isoindol-1-one;7-chloro-5-(4-methylpiperazin-1-yl)-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;7-chloro-5-pyridin-3-yl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;5-[4-[(dimethylamino)methyl]phenyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;5-[3-(dimethylamino)pyrrolidin-1-yl]-7-methyl-2-[(4-phenoxyphenyl)methyl]-3H-isoindol-1-one;7-methyl-2-[(4-phenoxyphenyl)methyl]-5-pyridin-3-yl-3H-isoindol-1-one;7-methyl-2-[(4-phenoxyphenyl)methyl]-5-pyridin-4-yl-3H-isoindol-1-one
SMILESCN1CCN(CC#Cc2cc(Cl)c3c(c2)CN(Cc2ccc(Cl)cc2)C3=O)CC1.CN1CCN(CCCc2cc(Cl)c3c(c2)CN(Cc2ccc(Cl)cc2)C3=O)CC1.CN1CCN(c2cc(Cl)c3c(c2)CN(Cc2ccc(OC(F)(F)F)cc2)C3=O)CC1.Cc1cc(-c2ccc(CN(C)C)cc2)cc2c1C(=O)N(Cc1ccc(OC(F)(F)F)cc1)C2.Cc1cc(-c2cccnc2)cc2c1C(=O)N(Cc1ccc(Oc3ccccc3)cc1)C2.Cc1cc(-c2ccncc2)cc2c1C(=O)N(Cc1ccc(Oc3ccccc3)cc1)C2.Cc1cc(N2CCC(N(C)C)C2)cc2c1C(=O)N(Cc1ccc(Oc3ccccc3)cc1)C2.O=C1c2c(Cl)cc(-c3cccnc3)cc2CN1Cc1ccc(Cl)cc1.O=C1c2c(Cl)cc(-c3cccnc3)cc2CN1Cc1ccc(OC(F)(F)F)cc1.O=C1c2c(Cl)cc(-c3ccncc3)cc2CN1Cc1ccc(Cl)cc1.O=C1c2c(Cl)cc(N3CCN4CCCC4C3)cc2CN1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C28H31N3O2.2C27H22N2O2.C26H25F3N2O2.C23H27Cl2N3O.C23H23Cl2N3O.C23H23ClF3N3O2.C21H21ClF3N3O2.C21H14ClF3N2O2.2C20H14Cl2N2O/c1-20-15-24(30-14-13-23(19-30)29(2)3)16-22-18-31(28(32)27(20)22)17-21-9-11-26(12-10-21)33-25-7-5-4-6-8-25;1-19-14-22(21-6-5-13-28-16-21)15-23-18-29(27(30)26(19)23)17-20-9-11-25(12-10-20)31-24-7-3-2-4-8-24;1-19-15-22(21-11-13-28-14-12-21)16-23-18-29(27(30)26(19)23)17-20-7-9-25(10-8-20)31-24-5-3-2-4-6-24;1-17-12-21(20-8-4-18(5-9-20)14-30(2)3)13-22-16-31(25(32)24(17)22)15-19-6-10-23(11-7-19)33-26(27,28)29;2*1-26-9-11-27(12-10-26)8-2-3-18-13-19-16-28(23(29)22(19)21(25)14-18)15-17-4-6-20(24)7-5-17;24-20-11-18(29-9-8-28-7-1-2-17(28)14-29)10-16-13-30(22(31)21(16)20)12-15-3-5-19(6-4-15)32-23(25,26)27;1-26-6-8-27(9-7-26)16-10-15-13-28(20(29)19(15)18(22)11-16)12-14-2-4-17(5-3-14)30-21(23,24)25;22-18-9-15(14-2-1-7-26-10-14)8-16-12-27(20(28)19(16)18)11-13-3-5-17(6-4-13)29-21(23,24)25;21-17-3-1-13(2-4-17)11-24-12-16-9-15(14-5-7-23-8-6-14)10-18(22)19(16)20(24)25;21-17-5-3-13(4-6-17)11-24-12-16-8-15(14-2-1-7-23-10-14)9-18(22)19(16)20(24)25/h4-12,15-16,23H,13-14,17-19H2,1-3H3;2*2-16H,17-18H2,1H3;4-13H,14-16H2,1-3H3;4-7,13-14H,2-3,8-12,15-16H2,1H3;4-7,13-14H,8-12,15-16H2,1H3;3-6,10-11,17H,1-2,7-9,12-14H2;2-5,10-11H,6-9,12-13H2,1H3;1-10H,11-12H2;2*1-10H,11-12H2
InChIKeyBFXZWBPEZGUMHN-UHFFFAOYSA-N
MW4632.87 g/mol
LogP55.65
Rot. Bonds49

About 5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-7-chloro-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;7-chloro-2-[(4-chlorophenyl)methyl]-5-[3-(4-methylpiperazin-1-yl)propyl]-3H-isoindol-1-one;7-chloro-2-[(4-chlorophenyl)methyl]-5-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-3H-isoindol-1-one;7-chloro-2-[(4-chlorophenyl)methyl]-5-pyridin-3-yl-3H-isoindol-1-one;7-chloro-2-[(4-chlorophenyl)methyl]-5-pyridin-4-yl-3H-isoindol-1-one;7-chloro-5-(4-methylpiperazin-1-yl)-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;7-chloro-5-pyridin-3-yl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;5-[4-[(dimethylamino)methyl]phenyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;5-[3-(dimethylamino)pyrrolidin-1-yl]-7-methyl-2-[(4-phenoxyphenyl)methyl]-3H-isoindol-1-one;7-methyl-2-[(4-phenoxyphenyl)methyl]-5-pyridin-3-yl-3H-isoindol-1-one;7-methyl-2-[(4-phenoxyphenyl)methyl]-5-pyridin-4-yl-3H-isoindol-1-one

5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-7-chloro-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;7-chloro-2-[(4-chlorophenyl)methyl]-5-[3-(4-methylpiperazin-1-yl)propyl]-3H-isoindol-1-one;7-chloro-2-[(4-chlorophenyl)methyl]-5-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-3H-isoindol-1-one;7-chloro-2-[(4-chlorophenyl)methyl]-5-pyridin-3-yl-3H-isoindol-1-one;7-chloro-2-[(4-chlorophenyl)methyl]-5-pyridin-4-yl-3H-isoindol-1-one;7-chloro-5-(4-methylpiperazin-1-yl)-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;7-chloro-5-pyridin-3-yl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;5-[4-[(dimethylamino)methyl]phenyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;5-[3-(dimethylamino)pyrrolidin-1-yl]-7-methyl-2-[(4-phenoxyphenyl)methyl]-3H-isoindol-1-one;7-methyl-2-[(4-phenoxyphenyl)methyl]-5-pyridin-3-yl-3H-isoindol-1-one;7-methyl-2-[(4-phenoxyphenyl)methyl]-5-pyridin-4-yl-3H-isoindol-1-one (PubChem CID 157336893) has the molecular formula C259H236Cl11F12N27O18 and a molecular weight of 4632.87 g/mol. Its IUPAC name is 5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-7-chloro-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;7-chloro-2-[(4-chlorophenyl)methyl]-5-[3-(4-methylpiperazin-1-yl)propyl]-3H-isoindol-1-one;7-chloro-2-[(4-chlorophenyl)methyl]-5-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-3H-isoindol-1-one;7-chloro-2-[(4-chlorophenyl)methyl]-5-pyridin-3-yl-3H-isoindol-1-one;7-chloro-2-[(4-chlorophenyl)methyl]-5-pyridin-4-yl-3H-isoindol-1-one;7-chloro-5-(4-methylpiperazin-1-yl)-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;7-chloro-5-pyridin-3-yl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;5-[4-[(dimethylamino)methyl]phenyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;5-[3-(dimethylamino)pyrrolidin-1-yl]-7-methyl-2-[(4-phenoxyphenyl)methyl]-3H-isoindol-1-one;7-methyl-2-[(4-phenoxyphenyl)methyl]-5-pyridin-3-yl-3H-isoindol-1-one;7-methyl-2-[(4-phenoxyphenyl)methyl]-5-pyridin-4-yl-3H-isoindol-1-one.

Molecular Properties

Compound Name5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-7-chloro-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;7-chloro-2-[(4-chlorophenyl)methyl]-5-[3-(4-methylpiperazin-1-yl)propyl]-3H-isoindol-1-one;7-chloro-2-[(4-chlorophenyl)methyl]-5-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-3H-isoindol-1-one;7-chloro-2-[(4-chlorophenyl)methyl]-5-pyridin-3-yl-3H-isoindol-1-one;7-chloro-2-[(4-chlorophenyl)methyl]-5-pyridin-4-yl-3H-isoindol-1-one;7-chloro-5-(4-methylpiperazin-1-yl)-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;7-chloro-5-pyridin-3-yl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;5-[4-[(dimethylamino)methyl]phenyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;5-[3-(dimethylamino)pyrrolidin-1-yl]-7-methyl-2-[(4-phenoxyphenyl)methyl]-3H-isoindol-1-one;7-methyl-2-[(4-phenoxyphenyl)methyl]-5-pyridin-3-yl-3H-isoindol-1-one;7-methyl-2-[(4-phenoxyphenyl)methyl]-5-pyridin-4-yl-3H-isoindol-1-one
PubChem CID157336893
Molecular FormulaC259H236Cl11F12N27O18
Molecular Weight4632.87 g/mol
Exact Mass4624.48
IUPAC Name5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-7-chloro-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;7-chloro-2-[(4-chlorophenyl)methyl]-5-[3-(4-methylpiperazin-1-yl)propyl]-3H-isoindol-1-one;7-chloro-2-[(4-chlorophenyl)methyl]-5-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-3H-isoindol-1-one;7-chloro-2-[(4-chlorophenyl)methyl]-5-pyridin-3-yl-3H-isoindol-1-one;7-chloro-2-[(4-chlorophenyl)methyl]-5-pyridin-4-yl-3H-isoindol-1-one;7-chloro-5-(4-methylpiperazin-1-yl)-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;7-chloro-5-pyridin-3-yl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;5-[4-[(dimethylamino)methyl]phenyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;5-[3-(dimethylamino)pyrrolidin-1-yl]-7-methyl-2-[(4-phenoxyphenyl)methyl]-3H-isoindol-1-one;7-methyl-2-[(4-phenoxyphenyl)methyl]-5-pyridin-3-yl-3H-isoindol-1-one;7-methyl-2-[(4-phenoxyphenyl)methyl]-5-pyridin-4-yl-3H-isoindol-1-one
SMILESCN1CCN(CC#Cc2cc(Cl)c3c(c2)CN(Cc2ccc(Cl)cc2)C3=O)CC1.CN1CCN(CCCc2cc(Cl)c3c(c2)CN(Cc2ccc(Cl)cc2)C3=O)CC1.CN1CCN(c2cc(Cl)c3c(c2)CN(Cc2ccc(OC(F)(F)F)cc2)C3=O)CC1.Cc1cc(-c2ccc(CN(C)C)cc2)cc2c1C(=O)N(Cc1ccc(OC(F)(F)F)cc1)C2.Cc1cc(-c2cccnc2)cc2c1C(=O)N(Cc1ccc(Oc3ccccc3)cc1)C2.Cc1cc(-c2ccncc2)cc2c1C(=O)N(Cc1ccc(Oc3ccccc3)cc1)C2.Cc1cc(N2CCC(N(C)C)C2)cc2c1C(=O)N(Cc1ccc(Oc3ccccc3)cc1)C2.O=C1c2c(Cl)cc(-c3cccnc3)cc2CN1Cc1ccc(Cl)cc1.O=C1c2c(Cl)cc(-c3cccnc3)cc2CN1Cc1ccc(OC(F)(F)F)cc1.O=C1c2c(Cl)cc(-c3ccncc3)cc2CN1Cc1ccc(Cl)cc1.O=C1c2c(Cl)cc(N3CCN4CCCC4C3)cc2CN1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C28H31N3O2.2C27H22N2O2.C26H25F3N2O2.C23H27Cl2N3O.C23H23Cl2N3O.C23H23ClF3N3O2.C21H21ClF3N3O2.C21H14ClF3N2O2.2C20H14Cl2N2O/c1-20-15-24(30-14-13-23(19-30)29(2)3)16-22-18-31(28(32)27(20)22)17-21-9-11-26(12-10-21)33-25-7-5-4-6-8-25;1-19-14-22(21-6-5-13-28-16-21)15-23-18-29(27(30)26(19)23)17-20-9-11-25(12-10-20)31-24-7-3-2-4-8-24;1-19-15-22(21-11-13-28-14-12-21)16-23-18-29(27(30)26(19)23)17-20-7-9-25(10-8-20)31-24-5-3-2-4-6-24;1-17-12-21(20-8-4-18(5-9-20)14-30(2)3)13-22-16-31(25(32)24(17)22)15-19-6-10-23(11-7-19)33-26(27,28)29;2*1-26-9-11-27(12-10-26)8-2-3-18-13-19-16-28(23(29)22(19)21(25)14-18)15-17-4-6-20(24)7-5-17;24-20-11-18(29-9-8-28-7-1-2-17(28)14-29)10-16-13-30(22(31)21(16)20)12-15-3-5-19(6-4-15)32-23(25,26)27;1-26-6-8-27(9-7-26)16-10-15-13-28(20(29)19(15)18(22)11-16)12-14-2-4-17(5-3-14)30-21(23,24)25;22-18-9-15(14-2-1-7-26-10-14)8-16-12-27(20(28)19(16)18)11-13-3-5-17(6-4-13)29-21(23,24)25;21-17-3-1-13(2-4-17)11-24-12-16-9-15(14-5-7-23-8-6-14)10-18(22)19(16)20(24)25;21-17-5-3-13(4-6-17)11-24-12-16-8-15(14-2-1-7-23-10-14)9-18(22)19(16)20(24)25/h4-12,15-16,23H,13-14,17-19H2,1-3H3;2*2-16H,17-18H2,1H3;4-13H,14-16H2,1-3H3;4-7,13-14H,2-3,8-12,15-16H2,1H3;4-7,13-14H,8-12,15-16H2,1H3;3-6,10-11,17H,1-2,7-9,12-14H2;2-5,10-11H,6-9,12-13H2,1H3;1-10H,11-12H2;2*1-10H,11-12H2
InChIKeyBFXZWBPEZGUMHN-UHFFFAOYSA-N
XLogP55.65
TPSA388.11 Ų
H-Bond Donors
H-Bond Acceptors34
Rotatable Bonds49
Heavy Atoms327
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004632.87
LogP ≤ 555.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1034

Analyze 5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-7-chloro-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;7-chloro-2-[(4-chlorophenyl)methyl]-5-[3-(4-methylpiperazin-1-yl)propyl]-3H-isoindol-1-one;7-chloro-2-[(4-chlorophenyl)methyl]-5-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-3H-isoindol-1-one;7-chloro-2-[(4-chlorophenyl)methyl]-5-pyridin-3-yl-3H-isoindol-1-one;7-chloro-2-[(4-chlorophenyl)methyl]-5-pyridin-4-yl-3H-isoindol-1-one;7-chloro-5-(4-methylpiperazin-1-yl)-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;7-chloro-5-pyridin-3-yl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;5-[4-[(dimethylamino)methyl]phenyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;5-[3-(dimethylamino)pyrrolidin-1-yl]-7-methyl-2-[(4-phenoxyphenyl)methyl]-3H-isoindol-1-one;7-methyl-2-[(4-phenoxyphenyl)methyl]-5-pyridin-3-yl-3H-isoindol-1-one;7-methyl-2-[(4-phenoxyphenyl)methyl]-5-pyridin-4-yl-3H-isoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-7-chloro-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;7-chloro-2-[(4-chlorophenyl)methyl]-5-[3-(4-methylpiperazin-1-yl)propyl]-3H-isoindol-1-one;7-chloro-2-[(4-chlorophenyl)methyl]-5-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-3H-isoindol-1-one;7-chloro-2-[(4-chlorophenyl)methyl]-5-pyridin-3-yl-3H-isoindol-1-one;7-chloro-2-[(4-chlorophenyl)methyl]-5-pyridin-4-yl-3H-isoindol-1-one;7-chloro-5-(4-methylpiperazin-1-yl)-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;7-chloro-5-pyridin-3-yl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;5-[4-[(dimethylamino)methyl]phenyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;5-[3-(dimethylamino)pyrrolidin-1-yl]-7-methyl-2-[(4-phenoxyphenyl)methyl]-3H-isoindol-1-one;7-methyl-2-[(4-phenoxyphenyl)methyl]-5-pyridin-3-yl-3H-isoindol-1-one;7-methyl-2-[(4-phenoxyphenyl)methyl]-5-pyridin-4-yl-3H-isoindol-1-one?
The IUPAC name of 5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-7-chloro-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;7-chloro-2-[(4-chlorophenyl)methyl]-5-[3-(4-methylpiperazin-1-yl)propyl]-3H-isoindol-1-one;7-chloro-2-[(4-chlorophenyl)methyl]-5-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-3H-isoindol-1-one;7-chloro-2-[(4-chlorophenyl)methyl]-5-pyridin-3-yl-3H-isoindol-1-one;7-chloro-2-[(4-chlorophenyl)methyl]-5-pyridin-4-yl-3H-isoindol-1-one;7-chloro-5-(4-methylpiperazin-1-yl)-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;7-chloro-5-pyridin-3-yl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;5-[4-[(dimethylamino)methyl]phenyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;5-[3-(dimethylamino)pyrrolidin-1-yl]-7-methyl-2-[(4-phenoxyphenyl)methyl]-3H-isoindol-1-one;7-methyl-2-[(4-phenoxyphenyl)methyl]-5-pyridin-3-yl-3H-isoindol-1-one;7-methyl-2-[(4-phenoxyphenyl)methyl]-5-pyridin-4-yl-3H-isoindol-1-one (CID 157336893) is 5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-7-chloro-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;7-chloro-2-[(4-chlorophenyl)methyl]-5-[3-(4-methylpiperazin-1-yl)propyl]-3H-isoindol-1-one;7-chloro-2-[(4-chlorophenyl)methyl]-5-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-3H-isoindol-1-one;7-chloro-2-[(4-chlorophenyl)methyl]-5-pyridin-3-yl-3H-isoindol-1-one;7-chloro-2-[(4-chlorophenyl)methyl]-5-pyridin-4-yl-3H-isoindol-1-one;7-chloro-5-(4-methylpiperazin-1-yl)-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;7-chloro-5-pyridin-3-yl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;5-[4-[(dimethylamino)methyl]phenyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;5-[3-(dimethylamino)pyrrolidin-1-yl]-7-methyl-2-[(4-phenoxyphenyl)methyl]-3H-isoindol-1-one;7-methyl-2-[(4-phenoxyphenyl)methyl]-5-pyridin-3-yl-3H-isoindol-1-one;7-methyl-2-[(4-phenoxyphenyl)methyl]-5-pyridin-4-yl-3H-isoindol-1-one.
What is the SMILES notation for 5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-7-chloro-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;7-chloro-2-[(4-chlorophenyl)methyl]-5-[3-(4-methylpiperazin-1-yl)propyl]-3H-isoindol-1-one;7-chloro-2-[(4-chlorophenyl)methyl]-5-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-3H-isoindol-1-one;7-chloro-2-[(4-chlorophenyl)methyl]-5-pyridin-3-yl-3H-isoindol-1-one;7-chloro-2-[(4-chlorophenyl)methyl]-5-pyridin-4-yl-3H-isoindol-1-one;7-chloro-5-(4-methylpiperazin-1-yl)-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;7-chloro-5-pyridin-3-yl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;5-[4-[(dimethylamino)methyl]phenyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;5-[3-(dimethylamino)pyrrolidin-1-yl]-7-methyl-2-[(4-phenoxyphenyl)methyl]-3H-isoindol-1-one;7-methyl-2-[(4-phenoxyphenyl)methyl]-5-pyridin-3-yl-3H-isoindol-1-one;7-methyl-2-[(4-phenoxyphenyl)methyl]-5-pyridin-4-yl-3H-isoindol-1-one?
The canonical SMILES for 5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-7-chloro-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;7-chloro-2-[(4-chlorophenyl)methyl]-5-[3-(4-methylpiperazin-1-yl)propyl]-3H-isoindol-1-one;7-chloro-2-[(4-chlorophenyl)methyl]-5-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-3H-isoindol-1-one;7-chloro-2-[(4-chlorophenyl)methyl]-5-pyridin-3-yl-3H-isoindol-1-one;7-chloro-2-[(4-chlorophenyl)methyl]-5-pyridin-4-yl-3H-isoindol-1-one;7-chloro-5-(4-methylpiperazin-1-yl)-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;7-chloro-5-pyridin-3-yl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;5-[4-[(dimethylamino)methyl]phenyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;5-[3-(dimethylamino)pyrrolidin-1-yl]-7-methyl-2-[(4-phenoxyphenyl)methyl]-3H-isoindol-1-one;7-methyl-2-[(4-phenoxyphenyl)methyl]-5-pyridin-3-yl-3H-isoindol-1-one;7-methyl-2-[(4-phenoxyphenyl)methyl]-5-pyridin-4-yl-3H-isoindol-1-one is CN1CCN(CC#Cc2cc(Cl)c3c(c2)CN(Cc2ccc(Cl)cc2)C3=O)CC1.CN1CCN(CCCc2cc(Cl)c3c(c2)CN(Cc2ccc(Cl)cc2)C3=O)CC1.CN1CCN(c2cc(Cl)c3c(c2)CN(Cc2ccc(OC(F)(F)F)cc2)C3=O)CC1.Cc1cc(-c2ccc(CN(C)C)cc2)cc2c1C(=O)N(Cc1ccc(OC(F)(F)F)cc1)C2.Cc1cc(-c2cccnc2)cc2c1C(=O)N(Cc1ccc(Oc3ccccc3)cc1)C2.Cc1cc(-c2ccncc2)cc2c1C(=O)N(Cc1ccc(Oc3ccccc3)cc1)C2.Cc1cc(N2CCC(N(C)C)C2)cc2c1C(=O)N(Cc1ccc(Oc3ccccc3)cc1)C2.O=C1c2c(Cl)cc(-c3cccnc3)cc2CN1Cc1ccc(Cl)cc1.O=C1c2c(Cl)cc(-c3cccnc3)cc2CN1Cc1ccc(OC(F)(F)F)cc1.O=C1c2c(Cl)cc(-c3ccncc3)cc2CN1Cc1ccc(Cl)cc1.O=C1c2c(Cl)cc(N3CCN4CCCC4C3)cc2CN1Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-7-chloro-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;7-chloro-2-[(4-chlorophenyl)methyl]-5-[3-(4-methylpiperazin-1-yl)propyl]-3H-isoindol-1-one;7-chloro-2-[(4-chlorophenyl)methyl]-5-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-3H-isoindol-1-one;7-chloro-2-[(4-chlorophenyl)methyl]-5-pyridin-3-yl-3H-isoindol-1-one;7-chloro-2-[(4-chlorophenyl)methyl]-5-pyridin-4-yl-3H-isoindol-1-one;7-chloro-5-(4-methylpiperazin-1-yl)-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;7-chloro-5-pyridin-3-yl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;5-[4-[(dimethylamino)methyl]phenyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;5-[3-(dimethylamino)pyrrolidin-1-yl]-7-methyl-2-[(4-phenoxyphenyl)methyl]-3H-isoindol-1-one;7-methyl-2-[(4-phenoxyphenyl)methyl]-5-pyridin-3-yl-3H-isoindol-1-one;7-methyl-2-[(4-phenoxyphenyl)methyl]-5-pyridin-4-yl-3H-isoindol-1-one?
The InChIKey is BFXZWBPEZGUMHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O2.2C27H22N2O2.C26H25F3N2O2.C23H27Cl2N3O.C23H23Cl2N3O.C23H23ClF3N3O2.C21H21ClF3N3O2.C21H14ClF3N2O2.2C20H14Cl2N2O/c1-20-15-24(30-14-13-23(19-30)29(2)3)16-22-18-31(28(32)27(20)22)17-21-9-11-26(12-10-21)33-25-7-5-4-6-8-25;1-19-14-22(21-6-5-13-28-16-21)15-23-18-29(27(30)26(19)23)17-20-9-11-25(12-10-20)31-24-7-3-2-4-8-24;1-19-15-22(21-11-13-28-14-12-21)16-23-18-29(27(30)26(19)23)17-20-7-9-25(10-8-20)31-24-5-3-2-4-6-24;1-17-12-21(20-8-4-18(5-9-20)14-30(2)3)13-22-16-31(25(32)24(17)22)15-19-6-10-23(11-7-19)33-26(27,28)29;2*1-26-9-11-27(12-10-26)8-2-3-18-13-19-16-28(23(29)22(19)21(25)14-18)15-17-4-6-20(24)7-5-17;24-20-11-18(29-9-8-28-7-1-2-17(28)14-29)10-16-13-30(22(31)21(16)20)12-15-3-5-19(6-4-15)32-23(25,26)27;1-26-6-8-27(9-7-26)16-10-15-13-28(20(29)19(15)18(22)11-16)12-14-2-4-17(5-3-14)30-21(23,24)25;22-18-9-15(14-2-1-7-26-10-14)8-16-12-27(20(28)19(16)18)11-13-3-5-17(6-4-13)29-21(23,24)25;21-17-3-1-13(2-4-17)11-24-12-16-9-15(14-5-7-23-8-6-14)10-18(22)19(16)20(24)25;21-17-5-3-13(4-6-17)11-24-12-16-8-15(14-2-1-7-23-10-14)9-18(22)19(16)20(24)25/h4-12,15-16,23H,13-14,17-19H2,1-3H3;2*2-16H,17-18H2,1H3;4-13H,14-16H2,1-3H3;4-7,13-14H,2-3,8-12,15-16H2,1H3;4-7,13-14H,8-12,15-16H2,1H3;3-6,10-11,17H,1-2,7-9,12-14H2;2-5,10-11H,6-9,12-13H2,1H3;1-10H,11-12H2;2*1-10H,11-12H2.
What are the key properties of 5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-7-chloro-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;7-chloro-2-[(4-chlorophenyl)methyl]-5-[3-(4-methylpiperazin-1-yl)propyl]-3H-isoindol-1-one;7-chloro-2-[(4-chlorophenyl)methyl]-5-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-3H-isoindol-1-one;7-chloro-2-[(4-chlorophenyl)methyl]-5-pyridin-3-yl-3H-isoindol-1-one;7-chloro-2-[(4-chlorophenyl)methyl]-5-pyridin-4-yl-3H-isoindol-1-one;7-chloro-5-(4-methylpiperazin-1-yl)-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;7-chloro-5-pyridin-3-yl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;5-[4-[(dimethylamino)methyl]phenyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;5-[3-(dimethylamino)pyrrolidin-1-yl]-7-methyl-2-[(4-phenoxyphenyl)methyl]-3H-isoindol-1-one;7-methyl-2-[(4-phenoxyphenyl)methyl]-5-pyridin-3-yl-3H-isoindol-1-one;7-methyl-2-[(4-phenoxyphenyl)methyl]-5-pyridin-4-yl-3H-isoindol-1-one?
5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-7-chloro-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;7-chloro-2-[(4-chlorophenyl)methyl]-5-[3-(4-methylpiperazin-1-yl)propyl]-3H-isoindol-1-one;7-chloro-2-[(4-chlorophenyl)methyl]-5-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-3H-isoindol-1-one;7-chloro-2-[(4-chlorophenyl)methyl]-5-pyridin-3-yl-3H-isoindol-1-one;7-chloro-2-[(4-chlorophenyl)methyl]-5-pyridin-4-yl-3H-isoindol-1-one;7-chloro-5-(4-methylpiperazin-1-yl)-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;7-chloro-5-pyridin-3-yl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;5-[4-[(dimethylamino)methyl]phenyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;5-[3-(dimethylamino)pyrrolidin-1-yl]-7-methyl-2-[(4-phenoxyphenyl)methyl]-3H-isoindol-1-one;7-methyl-2-[(4-phenoxyphenyl)methyl]-5-pyridin-3-yl-3H-isoindol-1-one;7-methyl-2-[(4-phenoxyphenyl)methyl]-5-pyridin-4-yl-3H-isoindol-1-one has a molecular weight of 4632.87 g/mol, XLogP of 55.65, 49 rotatable bonds, 0 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-7-chloro-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;7-chloro-2-[(4-chlorophenyl)methyl]-5-[3-(4-methylpiperazin-1-yl)propyl]-3H-isoindol-1-one;7-chloro-2-[(4-chlorophenyl)methyl]-5-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-3H-isoindol-1-one;7-chloro-2-[(4-chlorophenyl)methyl]-5-pyridin-3-yl-3H-isoindol-1-one;7-chloro-2-[(4-chlorophenyl)methyl]-5-pyridin-4-yl-3H-isoindol-1-one;7-chloro-5-(4-methylpiperazin-1-yl)-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;7-chloro-5-pyridin-3-yl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;5-[4-[(dimethylamino)methyl]phenyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;5-[3-(dimethylamino)pyrrolidin-1-yl]-7-methyl-2-[(4-phenoxyphenyl)methyl]-3H-isoindol-1-one;7-methyl-2-[(4-phenoxyphenyl)methyl]-5-pyridin-3-yl-3H-isoindol-1-one;7-methyl-2-[(4-phenoxyphenyl)methyl]-5-pyridin-4-yl-3H-isoindol-1-one is sourced from PubChem (CID 157336893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).